4-[[4-chloro-3-(4-hydroxypiperidin-1-yl)phenyl]methyl]-3-methylpiperazine-1-carboxylic acid

C18H26ClN3O3 — CID 146459037

IUPAC4-[[4-chloro-3-(4-hydroxypiperidin-1-yl)phenyl]methyl]-3-methylpiperazine-1-carboxylic acid
SMILESCC1CN(C(=O)O)CCN1Cc1ccc(Cl)c(N2CCC(O)CC2)c1
InChIInChI=1S/C18H26ClN3O3/c1-13-11-22(18(24)25)9-8-21(13)12-14-2-3-16(19)17(10-14)20-6-4-15(23)5-7-20/h2-3,10,13,15,23H,4-9,11-12H2,1H3,(H,24,25)
InChIKeyMQDFGKJUJLQRKI-UHFFFAOYSA-N
MW367.88 g/mol
LogP2.49
Rot. Bonds3

About 4-[[4-chloro-3-(4-hydroxypiperidin-1-yl)phenyl]methyl]-3-methylpiperazine-1-carboxylic acid

4-[[4-chloro-3-(4-hydroxypiperidin-1-yl)phenyl]methyl]-3-methylpiperazine-1-carboxylic acid (PubChem CID 146459037) has the molecular formula C18H26ClN3O3 and a molecular weight of 367.88 g/mol. Its IUPAC name is 4-[[4-chloro-3-(4-hydroxypiperidin-1-yl)phenyl]methyl]-3-methylpiperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[[4-chloro-3-(4-hydroxypiperidin-1-yl)phenyl]methyl]-3-methylpiperazine-1-carboxylic acid
PubChem CID146459037
Molecular FormulaC18H26ClN3O3
Molecular Weight367.88 g/mol
Exact Mass367.17
IUPAC Name4-[[4-chloro-3-(4-hydroxypiperidin-1-yl)phenyl]methyl]-3-methylpiperazine-1-carboxylic acid
SMILESCC1CN(C(=O)O)CCN1Cc1ccc(Cl)c(N2CCC(O)CC2)c1
InChIInChI=1S/C18H26ClN3O3/c1-13-11-22(18(24)25)9-8-21(13)12-14-2-3-16(19)17(10-14)20-6-4-15(23)5-7-20/h2-3,10,13,15,23H,4-9,11-12H2,1H3,(H,24,25)
InChIKeyMQDFGKJUJLQRKI-UHFFFAOYSA-N
XLogP2.49
TPSA67.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.88
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[[4-chloro-3-(4-hydroxypiperidin-1-yl)phenyl]methyl]-3-methylpiperazine-1-carboxylic acid with MolForge

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Related Compounds

tert-butyl (3S)-4-[[4-chloro-3-(4-hydroxypiperidin-1-yl)phenyl]methyl]-3-methylpiperazine-1-carboxylate
CID 142482953
(3S)-4-[(3-bromo-4-chlorophenyl)methyl]-3-methylpiperazine-1-carboxylic acid
CID 135387982
4-[[5-(4-fluoropiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-methylpiperazine-1-carboxylic acid
CID 146459086
N-[1-[(3R)-4-[[4-chloro-3-(4,4-difluoropiperidin-1-yl)phenyl]methyl]-3-methylpiperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide
CID 142483107
tert-butyl (3S)-4-[(3-bromo-4-chlorophenyl)methyl]-3-methylpiperazine-1-carboxylate
CID 142483084
(3S)-4-[(5-bromo-6-chloro-3-pyridinyl)methyl]-3-methylpiperazine-1-carboxylic acid
CID 135387986
1-[(3,4-dichlorophenyl)methyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102784435
(4-benzyl-3-methylpiperazin-1-yl)-phenylmethanone
CID 10803751
(4-benzyl-3-methylpiperazin-1-yl)-cyclobutylmethanone
CID 110657856
4-benzylpiperazine-1,3-dicarboxylic acid
CID 142773332
N-[1-[(3S)-4-[[3-(4-fluoropiperidin-1-yl)-4-(trifluoromethyl)phenyl]methyl]-3-methylpiperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide
CID 146517661
3-[[4-(4-chloro-3-fluorophenyl)-2-methylpiperazin-1-yl]methyl]benzoic acid
CID 122034703

Frequently Asked Questions

What is the IUPAC name of 4-[[4-chloro-3-(4-hydroxypiperidin-1-yl)phenyl]methyl]-3-methylpiperazine-1-carboxylic acid?
The IUPAC name of 4-[[4-chloro-3-(4-hydroxypiperidin-1-yl)phenyl]methyl]-3-methylpiperazine-1-carboxylic acid (CID 146459037) is 4-[[4-chloro-3-(4-hydroxypiperidin-1-yl)phenyl]methyl]-3-methylpiperazine-1-carboxylic acid.
What is the SMILES notation for 4-[[4-chloro-3-(4-hydroxypiperidin-1-yl)phenyl]methyl]-3-methylpiperazine-1-carboxylic acid?
The canonical SMILES for 4-[[4-chloro-3-(4-hydroxypiperidin-1-yl)phenyl]methyl]-3-methylpiperazine-1-carboxylic acid is CC1CN(C(=O)O)CCN1Cc1ccc(Cl)c(N2CCC(O)CC2)c1.
What is the InChIKey of 4-[[4-chloro-3-(4-hydroxypiperidin-1-yl)phenyl]methyl]-3-methylpiperazine-1-carboxylic acid?
The InChIKey is MQDFGKJUJLQRKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26ClN3O3/c1-13-11-22(18(24)25)9-8-21(13)12-14-2-3-16(19)17(10-14)20-6-4-15(23)5-7-20/h2-3,10,13,15,23H,4-9,11-12H2,1H3,(H,24,25).
What are the key properties of 4-[[4-chloro-3-(4-hydroxypiperidin-1-yl)phenyl]methyl]-3-methylpiperazine-1-carboxylic acid?
4-[[4-chloro-3-(4-hydroxypiperidin-1-yl)phenyl]methyl]-3-methylpiperazine-1-carboxylic acid has a molecular weight of 367.88 g/mol, XLogP of 2.49, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-chloro-3-(4-hydroxypiperidin-1-yl)phenyl]methyl]-3-methylpiperazine-1-carboxylic acid is sourced from PubChem (CID 146459037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).